N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine

C16H28BrN3O — CID 104998263

IUPACN-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1CC)C1CCOC1C
InChIInChI=1S/C16H28BrN3O/c1-5-8-18-14(13-7-9-21-12(13)4)10-15-16(17)11(3)19-20(15)6-2/h12-14,18H,5-10H2,1-4H3
InChIKeyOBSVFRHFYJFQRX-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.31
Rot. Bonds7

About N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine

N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine (PubChem CID 104998263) has the molecular formula C16H28BrN3O and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine
PubChem CID104998263
Molecular FormulaC16H28BrN3O
Molecular Weight358.32 g/mol
Exact Mass357.14
IUPAC NameN-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1CC)C1CCOC1C
InChIInChI=1S/C16H28BrN3O/c1-5-8-18-14(13-7-9-21-12(13)4)10-15-16(17)11(3)19-20(15)6-2/h12-14,18H,5-10H2,1-4H3
InChIKeyOBSVFRHFYJFQRX-UHFFFAOYSA-N
XLogP3.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189541
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961283
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
CID 105000367
N-[2-(2-bromophenyl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine
CID 115787438
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine
CID 104998317
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 115649886
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethanol
CID 115816212
N-[2-(4-chlorophenyl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine
CID 79757972
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
CID 104998184
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105159754
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(2-methyloxolan-3-yl)ethanamine
CID 105035095
3-methyl-1-(2-methyloxolan-3-yl)-N-propylbut-3-en-1-amine
CID 105004284

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine (CID 104998263) is N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine is CCCNC(Cc1c(Br)c(C)nn1CC)C1CCOC1C.
What is the InChIKey of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine?
The InChIKey is OBSVFRHFYJFQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3O/c1-5-8-18-14(13-7-9-21-12(13)4)10-15-16(17)11(3)19-20(15)6-2/h12-14,18H,5-10H2,1-4H3.
What are the key properties of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine?
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyloxolan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104998263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).